7-苯基庚-3-炔-2,5-二醇 | 946401-55-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 7-苯基庚-3-炔-2,5-二醇
• 英文名称: 7-phenylhept-3-yne-2,5-diol
• CAS: 946401-55-4
• 化学式: C₁₃H₁₆O₂
• 分子量: 204.269
• InChiKey: NKUQSWRAWAQBEH-UHFFFAOYSA-N

物化性质

• 沸点：
  379.8±32.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.36
• 重原子数：
  15.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  40.46
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  7-苯基庚-3-炔-2,5-二醇 在 RuH₂(CO)(PPh₃)₃ 、 溶剂黄146 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 甲苯 为溶剂， 反应 24.0h， 以91%的产率得到2-methyl-5-phenylethylfuran
  参考文献：
  名称：

  Synthesis of furans, pyrroles and pyridazines by a ruthenium-catalysed isomerisation of alkynediols and in situ cyclisation

  摘要：

  Alkyne-1,4-diols are readily available substrates which are isomerised to 1,4-diketones using Ru(PPh3)(3)(CO)H-2/xantphos as a catalyst. In situ cyclisation into furans, pyrroles and pyridazines has been achieved under suitable conditions. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.06.108
• 作为产物：
  描述：

  苯丙醛 、 3-丁炔-2-醇 在 正丁基锂 作用下， 以 乙醚 为溶剂， 反应 2.0h， 以51%的产率得到7-苯基庚-3-炔-2,5-二醇
  参考文献：
  名称：

  Synthesis of furans, pyrroles and pyridazines by a ruthenium-catalysed isomerisation of alkynediols and in situ cyclisation

  摘要：

  Alkyne-1,4-diols are readily available substrates which are isomerised to 1,4-diketones using Ru(PPh3)(3)(CO)H-2/xantphos as a catalyst. In situ cyclisation into furans, pyrroles and pyridazines has been achieved under suitable conditions. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.06.108

文献信息

• Ruthenium-catalysed conversion of 1,4-alkynediols into pyrroles
  作者：Simon J. Pridmore、Paul A. Slatford、Aurélie Daniel、Michael K. Whittlesey、Jonathan M.J. Williams

  DOI：10.1016/j.tetlet.2007.05.070

  日期：2007.7

  Various 1,2,5-substituted pyrroles have been synthesised from 1,4-alkynediols using a ruthenium catalysed isomerisation to give the corresponding 1,4-dicarbonyl compounds, which undergo in situ cyclisation to pyrroles in the presence of amine. (C) 2007 Published by Elsevier Ltd.
• 2,5-Disubstituted furans from 1,4-alkynediols
  作者：Simon J. Pridmore、Paul A. Slatford、Jonathan M.J. Williams

  DOI：10.1016/j.tetlet.2007.05.069

  日期：2007.7

  1-4-Alkynediols serve as readily available starting materials for isomerisation to 1,4-diketones, which can be converted in situ into the corresponding furans by acid-catalysed dehydration. A range of 2,5-disubstituted furans was prepared using the ruthenium-based catalyst Ru(PPh3)(3)(CO)H-2 with Xantphos at 1 mol % loading. (C) 2007 Published by Elsevier Ltd.